dftb-Hirschfeld charges not available
Kit Tang
scott... at gmail.com
Fri Sep 8 10:35:42 UTC 2017
Dear CP2K expert,
i am currently optimizing my molecule by using DFTB method.
i found there is an error as per below captured:
*** 18:27:03 WARNING in qs_scf_post_dftb:scf_post_calculation_dftb :: ***
*** UNIMPLEMENTED, Hirschfeld charges not available for DFTB method. ***
although i will not stop my calculation, is there any way to disable this
error in my output file?
i didnt request any print for Hirschfeld in /FORCE_EVAL/ DFT/ PRINT /
HIRSHFELD
below is my truncated input.
&DFT
MULTIPLICITY 2
CHARGE -1
LSD
&SIC
ORBITAL_SET UNPAIRED
SIC_METHOD MAURI_SPZ
SIC_SCALING_A 0.3
SIC_SCALING_B 0.2
&END SIC
&QS
METHOD DFTB
&DFTB
SELF_CONSISTENT T
DO_EWALD F
DIAGONAL_DFTB3 T
DISPERSION T
&PARAMETER
PARAM_FILE_PATH
PARAM_FILE_NAME
UFF_FORCE_FIELD uff_table
&END PARAMETER
&END DFTB
&END QS
&SCF
EPS_SCF 5.0E-6
SCF_GUESS ATOMIC
MAX_SCF 50
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 5
&END
&END SCF
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END POISSON
&END DFT
Rgds
Alfred
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